1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone

C23H26N2O2 — CID 54665075

IUPAC1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
SMILESO=C(CC1CC1)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N[C@@H]2CO
InChIInChI=1S/C23H26N2O2/c26-14-21-18-10-11-25(22(27)12-15-6-7-15)23(18)19-13-17(8-9-20(19)24-21)16-4-2-1-3-5-16/h1-5,8-9,13,15,18,21,23-24,26H,6-7,10-12,14H2/t18-,21+,23-/m0/s1
InChIKeyMBJPQUOUDOTXDS-ZEYPLWLESA-N
MW362.47 g/mol
LogP3.83
Rot. Bonds4

About 1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone

1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone (PubChem CID 54665075) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
PubChem CID54665075
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
SMILESO=C(CC1CC1)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N[C@@H]2CO
InChIInChI=1S/C23H26N2O2/c26-14-21-18-10-11-25(22(27)12-15-6-7-15)23(18)19-13-17(8-9-20(19)24-21)16-4-2-1-3-5-16/h1-5,8-9,13,15,18,21,23-24,26H,6-7,10-12,14H2/t18-,21+,23-/m0/s1
InChIKeyMBJPQUOUDOTXDS-ZEYPLWLESA-N
XLogP3.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone?
The IUPAC name of 1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone (CID 54665075) is 1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone?
The canonical SMILES for 1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone is O=C(CC1CC1)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N[C@@H]2CO.
What is the InChIKey of 1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone?
The InChIKey is MBJPQUOUDOTXDS-ZEYPLWLESA-N. The full InChI is InChI=1S/C23H26N2O2/c26-14-21-18-10-11-25(22(27)12-15-6-7-15)23(18)19-13-17(8-9-20(19)24-21)16-4-2-1-3-5-16/h1-5,8-9,13,15,18,21,23-24,26H,6-7,10-12,14H2/t18-,21+,23-/m0/s1.
What are the key properties of 1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone?
1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone has a molecular weight of 362.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone is sourced from PubChem (CID 54665075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).